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Capso
CAS: 73463-39-5 | C9H19NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
73463-39-5
Molecular Formula:
C9H19NO4S
Molecular Mass:
237.32 g/mol
Names and Synonyms:
Capso
1-Propanesulfonic acid, 3-(cyclohexylamino)-2-hydroxy-
3-(Cyclohexylamino)-2-hydroxy-1-propanesulfonic acid
CAPSO
3-(Cyclohexylamino)-2-hydroxypropanesulfonic acid
Identifiers:
SMILES:
O=S(=O)(O)CC(O)CNC1CCCCC1
InChI:
InChI=1S/C9H19NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h8-11H,1-7H2,(H,12,13,14)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 237.32 g/mol | CAS Common Chemistry |
| 237.3209999999999 g/mol | RDKit | |
| 237.103479088 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)CC(O)CNC1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H19NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h8-11H,1-7H2,(H,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=INEWUCPYEUEQTN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | CAPSO | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 86.63000000000001 Ų | RDKit |
| LogP | 0.15739999999999954 | RDKit |
| Molar Refractivity | 57.29810000000004 | RDKit |
